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Chlorine in PDB 5ter: Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 5- Chloro-7-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)Ethoxy) Phenoxy)-8-Methyl-2-Naphthonitrile (JLJ651), A Non-Nucleoside Inhibitor

Enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 5- Chloro-7-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)Ethoxy) Phenoxy)-8-Methyl-2-Naphthonitrile (JLJ651), A Non-Nucleoside Inhibitor

All present enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 5- Chloro-7-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)Ethoxy) Phenoxy)-8-Methyl-2-Naphthonitrile (JLJ651), A Non-Nucleoside Inhibitor:
2.7.7.49; 2.7.7.7; 3.1.13.2; 3.1.26.13; 3.4.23.16;

Protein crystallography data

The structure of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 5- Chloro-7-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)Ethoxy) Phenoxy)-8-Methyl-2-Naphthonitrile (JLJ651), A Non-Nucleoside Inhibitor, PDB code: 5ter was solved by A.H.Chan, K.S.Anderson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.29 / 2.70
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 162.620, 74.200, 108.600, 90.00, 99.98, 90.00
R / Rfree (%) 23 / 26.7

Other elements in 5ter:

The structure of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 5- Chloro-7-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)Ethoxy) Phenoxy)-8-Methyl-2-Naphthonitrile (JLJ651), A Non-Nucleoside Inhibitor also contains other interesting chemical elements:

Magnesium (Mg) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 5- Chloro-7-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)Ethoxy) Phenoxy)-8-Methyl-2-Naphthonitrile (JLJ651), A Non-Nucleoside Inhibitor (pdb code 5ter). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 5- Chloro-7-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)Ethoxy) Phenoxy)-8-Methyl-2-Naphthonitrile (JLJ651), A Non-Nucleoside Inhibitor, PDB code: 5ter:

Chlorine binding site 1 out of 1 in 5ter

Go back to Chlorine Binding Sites List in 5ter
Chlorine binding site 1 out of 1 in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 5- Chloro-7-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)Ethoxy) Phenoxy)-8-Methyl-2-Naphthonitrile (JLJ651), A Non-Nucleoside Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 5- Chloro-7-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)Ethoxy) Phenoxy)-8-Methyl-2-Naphthonitrile (JLJ651), A Non-Nucleoside Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:82.1
occ:1.00
CL1 A:7AY601 0.0 82.1 1.0
CAH A:7AY601 1.7 74.1 1.0
CAM A:7AY601 2.7 73.2 1.0
CAI A:7AY601 2.8 76.7 1.0
CAY A:7AY601 3.1 83.2 1.0
CD1 A:LEU100 3.8 70.3 1.0
CD2 A:LEU100 3.9 65.0 1.0
CB A:PRO95 4.0 59.7 1.0
CAL A:7AY601 4.0 70.0 1.0
CD2 A:TYR188 4.0 83.9 1.0
CAJ A:7AY601 4.0 73.0 1.0
CD2 A:TYR181 4.2 74.2 1.0
CE2 A:TYR188 4.3 80.4 1.0
CAZ A:7AY601 4.4 85.0 1.0
CG A:PRO95 4.5 71.5 1.0
CG A:LEU100 4.5 60.6 1.0
CAK A:7AY601 4.5 75.3 1.0
CG A:TYR188 4.7 81.0 1.0
CB A:TYR181 4.9 68.0 1.0
CE2 A:TYR181 4.9 73.2 1.0
CG A:TYR181 5.0 75.1 1.0
CH2 A:TRP229 5.0 86.7 1.0

Reference:

W.G.Lee, A.H.Chan, K.A.Spasov, K.S.Anderson, W.L.Jorgensen. Design, Conformation, and Crystallography of 2-Naphthyl Phenyl Ethers As Potent Anti-Hiv Agents. Acs Med Chem Lett V. 7 1156 2016.
ISSN: ISSN 1948-5875
PubMed: 27994756
DOI: 10.1021/ACSMEDCHEMLETT.6B00390
Page generated: Fri Jul 26 17:26:20 2024

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